444124
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8.8575
7.9909
6.5959
2.4934
3.5422
8.8626
8.8953
7.428
10.3609
8.0799
8.3741
9.6779
8.1126
9.3512
9.6779
8.4067
9.3839
7.7814
6.8742
7.1356
5.9297
6.8742
7.1682
10.6223
5.9297
10.655
10.9475
7.8181
10.9148
11.8608
11.8608
9.9268
5.1339
9.9766
8.1825
12.6593
5.1338
8.2239
12.6565
4.2116
13.5799
7.5898
3.4157
7.2652
7.3534
6.6972
6.732
11.0588
11.0848
7.3878
7.3037
10.4338
10.2836
9.4198
5.5893
4.7986
9.4773
10.3442
10.476
8.6986
8.6105
12.2057
12.9968
4.7584
4.6404
5.5092
7.6572
8.4755
8.7905
13.032
13.1499
12.281
3.7562
4.5468
13.822
14.1506
13.3377
7.6235
2
-1.1532
5.2169
4.1902
-0.1996
1.1788
0.2103
-2.4628
-1.1262
-1.1262
0.8295
1.774
0.8623
-3.0821
1.774
-3.0494
-3.9938
-3.9938
2.5794
-0.3763
0.5681
-0.6377
-1.8762
-2.788
0.5681
-1.6147
-2.788
-1.8435
-4.8023
-0.3436
-1.5821
-0.6051
2.5917
-0.0322
-4.7992
3.4954
-2.1841
-2.2202
-5.7162
0.0005
-0.4187
-1.7936
4.3008
0.1869
2.923
2.1308
1.0065
-3.2286
1.0084
-3.2348
-4.3558
-5.1484
2.2348
3.0987
2.9486
0.3885
0.4893
-5.1667
-5.2985
-4.4317
3.1519
3.944
-2.6068
-2.7042
-1.7268
-2.5956
-2.7136
-5.9678
-6.2829
-5.4646
-0.4928
0.376
0.4939
-0.8394
-0.9402
-2.3644
-1.5515
-1.2228
5.7162
0.1758
8
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
1520
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
8
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
2
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07FB800000000200000000000000000000162040800000000000000000000818000001E00000800000C08819E00028892081200A80324F24C00828020210220009821304498082072C09091844008648000C8C80798D9339E80000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
ferrous;3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-porphyrin-21,23-diid-2-yl]propanoic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-2-porphyrin-21,23-diidyl]propanoic acid;iron(2+)
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-[8,13-diethyl-18-(3-hydroxy-3-oxopropyl)-3,7,12,17-tetramethyl-porphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
ferrous;3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-porphine-21,23-diid-2-yl]propionic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C34H38N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h13-16H,7-12H2,1-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
YZTICFPLOXKSQO-UHFFFAOYSA-L
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
620.208593
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C34H36FeN4O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
620.51904
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCC1=C2C=C3C(=C(C(=N3)C=C4C(=C(C(=CC5=NC(=CC(=C1C)[N-]2)C(=C5C)CC)[N-]4)C)CCC(=O)O)CCC(=O)O)C.[Fe+2]
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCC1=C2C=C3C(=C(C(=N3)C=C4C(=C(C(=CC5=NC(=CC(=C1C)[N-]2)C(=C5C)CC)[N-]4)C)CCC(=O)O)CCC(=O)O)C.[Fe+2]
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
101
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
620.208593
43
0
0
0
0
0
0
0
2
4